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Molecule
D-Glucosaminic Acid
CAS: 3646-68-2 · C6H13NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3646-68-2
- Molecular Formula
- C6H13NO6
- Molecular Mass
- 195.17 g/mol
Identifiers
CAS Registry Number
3646-68-2
SMILES
N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChI Key
UFYKDFXCZBTLOO-TXICZTDVSA-N
InChI
InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1
Names and Synonyms
- D-Glucosaminic Acid Common Name
- D-Gluconic acid, 2-amino-2-deoxy- Synonym
- Gluconic acid, 2-amino-2-deoxy-, D- Synonym
- 2-Amino-2-deoxy-D-gluconic acid Synonym
- Glucosaminic acid Synonym
- D-Glucosaminic acid Synonym
- D-Glucosamic acid Synonym
- NSC 37779 Synonym
- NSC 404265 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.17 g/mol | CAS Common Chemistry |
| 195.171 g/mol | RDKit | |
| Density | 1.62 g/cm³ | CAS Common Chemistry |
| 1.618 g/cm3 @ -5 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C(N)C(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UFYKDFXCZBTLOO-TXICZTDVSA-N | CAS Common Chemistry |
| Melting Point | 210-240 °C (decomp) | CAS Common Chemistry |
| Name | D-Glucosaminic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 144.24 Ų | RDKit |
| LogP | -3.5266999999999995 | RDKit |
| -3.5267 | RDKit | |
| Molar Refractivity | 40.71740000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 195.074287136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 195.17 g/mol; density = 1.620 g/mL. Edit any field — others recompute live.
